{3-(3-Bromo-phenyl)-2-[(furan-2-carbonyl)-amino]-acryloylamino}-acetic acid

ID: ALA366034

Chembl Id: CHEMBL366034

PubChem CID: 2270052

Max Phase: Preclinical

Molecular Formula: C16H13BrN2O5

Molecular Weight: 393.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1

Standard InChI:  InChI=1S/C16H13BrN2O5/c17-11-4-1-3-10(7-11)8-12(15(22)18-9-14(20)21)19-16(23)13-5-2-6-24-13/h1-8H,9H2,(H,18,22)(H,19,23)(H,20,21)/b12-8+

Standard InChI Key:  BYXZFAIHAQVBAH-XYOKQWHBSA-N

Alternative Forms

1. Parent:

   

   ALA366034

   {3-(3-Bromo-phenyl)-2-[(furan-2-carbonyl)-amino]-acryloylamino}-acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 393.19

Molecular Weight (Monoisotopic): 392.0008

AlogP: 2.01

#Rotatable Bonds: 6

Polar Surface Area: 108.64

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.24

CX Basic pKa:

CX LogP: 1.38

CX LogD: -2.06

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.33

References

1. Oh M, Im I, Lee YJ, Kim YH, Yoon JH, Park HG, Higashiyama S, Kim YC, Park WJ..  (2004)  Structure-based virtual screening and biological evaluation of potent and selective ADAM12 inhibitors.,  14  (24): [PMID:15546732] [10.1016/j.bmcl.2004.09.082]

Source

Source(1):

• Scientific Literature